(7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine

C9H11ClN2O — CID 84619592

IUPAC(7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
SMILESNCC1COc2cc(Cl)ccc2N1
InChIInChI=1S/C9H11ClN2O/c10-6-1-2-8-9(3-6)13-5-7(4-11)12-8/h1-3,7,12H,4-5,11H2
InChIKeyXTQSVFWKYKFECM-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.47
Rot. Bonds1

About (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine

(7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine (PubChem CID 84619592) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
PubChem CID84619592
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name(7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
SMILESNCC1COc2cc(Cl)ccc2N1
InChIInChI=1S/C9H11ClN2O/c10-6-1-2-8-9(3-6)13-5-7(4-11)12-8/h1-3,7,12H,4-5,11H2
InChIKeyXTQSVFWKYKFECM-UHFFFAOYSA-N
XLogP1.47
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-7-chloro-3-iodo-3,4-dihydro-2H-1,4-benzoxazine
CID 166788539
3-(2-aminoethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 84619167
7-chloro-3-(4-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 101467782
(6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 84623706
7-chloro-3-(3-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 101467783
[5-(4-chloro-2-methylphenyl)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
CID 68545178
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789
[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methanamine
CID 24985172
(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol
CID 68554157
(5,7-difluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 84619648
ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715847
ethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 46344355

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine (CID 84619592) is (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine is NCC1COc2cc(Cl)ccc2N1.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine?
The InChIKey is XTQSVFWKYKFECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c10-6-1-2-8-9(3-6)13-5-7(4-11)12-8/h1-3,7,12H,4-5,11H2.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine?
(7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine has a molecular weight of 198.65 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine is sourced from PubChem (CID 84619592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).